Lianhua He

Huajie Chen, Xiaoying Dai, Xingao Gong et al.

The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element approximations for the Kohn-Sham model. Based on the residual type a posteriori error estimators proposed in this paper, we introduce an adaptive finite element algorithm with a quite general marking strategy and prove the convergence of the adaptive finite element approximations. Using D{\" o}rfler's marking strategy, we then get the convergence rate and quasi-optimal complexity. We also carry out several typical numerical experiments that not only support our theory,but also show the robustness and efficiency of the adaptive finite element computations in electronic structure calculations.

Xiaoying Dai, Lianhua He, Aihui Zhou

In this paper, we study an adaptive finite element method for multiple eigenvalue problems of a class of second order elliptic equations. By using some eigenspace approximation technology and its crucial property which is also presented in this paper, we extend the results in \cite{dai-xu-zhou08} to multiple eigenvalue problems, we obtain both convergence rate and quasi-optimal complexity of the adaptive finite element eigenvalue approximation.

Huajie Chen, Xingao Gong, Lianhua He et al.

In this paper, we study finite dimensional approximations of Kohn-Sham models, which are widely used in electronic structure calculations. We prove the convergence of the finite dimensional approximations and derive the a priori error estimates for ground state energies and solutions. We also provide numerical simulations for several molecular systems that support our theory.

Lianhua He, Aihui Zhou

In this paper, we study adaptive finite element approximations in a perturbation framework, which makes use of the existing adaptive finite element analysis of a linear symmetric elliptic problem. We prove the convergence and complexity of adaptive finite element methods for a class of elliptic partial differential equations. For illustration, we apply the general approach to obtain the convergence and complexity of adaptive finite element methods for a nonsymmetric problem, a nonlinear problem as well as an unbounded coefficient eigenvalue problem.